Taking into account interaction between stereocenters in a graph kernel framework - Archive ouverte HAL
Rapport (Rapport De Recherche) Année : 2015

Taking into account interaction between stereocenters in a graph kernel framework

Résumé

An important field of chemoinformatics consists in the pre-diction of molecule's properties, and within this field, graph kernels con-stitute a powerful framework thanks to their ability to combine a natural encoding of molecules by graphs, with classical statistical tools. Unfor-tunately some molecules encoded by a same graph and differing only by the three dimensional orientation of their atoms in space have different properties. Such molecules are called stereoisomers. These latter proper-ties can not be predicted by usual graph methods. In this report, ordered graphs are introduced in order to represent those molecules. Then the stereoisomerism property of each atom of a molecule is encoded by a lo-cal ordered subgraph. Finally a graph of interactions between those local subgraphs is constructed.
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Dates et versions

hal-01103318 , version 1 (14-01-2015)
hal-01103318 , version 2 (14-01-2015)

Identifiants

  • HAL Id : hal-01103318 , version 2

Citer

Pierre-Anthony Grenier, Luc Brun, Didier Villemin. Taking into account interaction between stereocenters in a graph kernel framework. [Research Report] Image - Laboratoire GREYC - UMR6072. 2015. ⟨hal-01103318v2⟩
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